2-[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanylacetic acid

C13H14N2O3S2 — CID 646890

IUPAC2-[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanylacetic acid
SMILESN#Cc1c(NC(=O)CSCC(=O)O)sc2c1CCCC2
InChIInChI=1S/C13H14N2O3S2/c14-5-9-8-3-1-2-4-10(8)20-13(9)15-11(16)6-19-7-12(17)18/h1-4,6-7H2,(H,15,16)(H,17,18)
InChIKeyLBEZMBMJHHVHCA-UHFFFAOYSA-N
MW310.40 g/mol
LogP2.25
Rot. Bonds5

About 2-[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanylacetic acid

2-[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanylacetic acid (PubChem CID 646890) has the molecular formula C13H14N2O3S2 and a molecular weight of 310.40 g/mol. Its IUPAC name is 2-[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanylacetic acid
PubChem CID646890
Molecular FormulaC13H14N2O3S2
Molecular Weight310.40 g/mol
Exact Mass310.04
IUPAC Name2-[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanylacetic acid
SMILESN#Cc1c(NC(=O)CSCC(=O)O)sc2c1CCCC2
InChIInChI=1S/C13H14N2O3S2/c14-5-9-8-3-1-2-4-10(8)20-13(9)15-11(16)6-19-7-12(17)18/h1-4,6-7H2,(H,15,16)(H,17,18)
InChIKeyLBEZMBMJHHVHCA-UHFFFAOYSA-N
XLogP2.25
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanylacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

hGCGR antagonist
CID 619101
2-Chloro-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
CID 676904
4-[(3-Cyano-4,5,6,7-tetrahydro-1-benzothien-2-yl)amino]-4-oxobutanoic acid
CID 601254
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
CID 290230
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)cyclopropanecarboxamide
CID 694422
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,2,2-trifluoroacetamide
CID 726183
3-chloro-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide
CID 1714004
Ethyl 3-cyano-4,5,6,7-tetrahydro-1-benzothien-2-ylcarbamate
CID 386705
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)cyclohexanecarboxamide
CID 847353
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)cyclopentanecarboxamide
CID 4578060
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide
CID 657966
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothien-2-yl)-3-methylbutanamide
CID 800118

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanylacetic acid (CID 646890) is 2-[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanylacetic acid is N#Cc1c(NC(=O)CSCC(=O)O)sc2c1CCCC2.
What is the InChIKey of 2-[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanylacetic acid?
The InChIKey is LBEZMBMJHHVHCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3S2/c14-5-9-8-3-1-2-4-10(8)20-13(9)15-11(16)6-19-7-12(17)18/h1-4,6-7H2,(H,15,16)(H,17,18).
What are the key properties of 2-[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanylacetic acid?
2-[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanylacetic acid has a molecular weight of 310.40 g/mol, XLogP of 2.25, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanylacetic acid is sourced from PubChem (CID 646890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).